3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile

C31H19N3S — CID 142462540

IUPAC3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile
SMILESN#Cc1cccc(-c2cccc3c2C2C=C(c4ccc5ccc6cccnc6c5n4)C=CC2S3)c1
InChIInChI=1S/C31H19N3S/c32-18-19-4-1-5-22(16-19)24-7-2-8-28-29(24)25-17-23(12-14-27(25)35-28)26-13-11-21-10-9-20-6-3-15-33-30(20)31(21)34-26/h1-17,25,27H
InChIKeyVWWGUBPSPBYJPE-UHFFFAOYSA-N
MW465.58 g/mol
LogP7.53
Rot. Bonds2

About 3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile

3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile (PubChem CID 142462540) has the molecular formula C31H19N3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile
PubChem CID142462540
Molecular FormulaC31H19N3S
Molecular Weight465.58 g/mol
Exact Mass465.13
IUPAC Name3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile
SMILESN#Cc1cccc(-c2cccc3c2C2C=C(c4ccc5ccc6cccnc6c5n4)C=CC2S3)c1
InChIInChI=1S/C31H19N3S/c32-18-19-4-1-5-22(16-19)24-7-2-8-28-29(24)25-17-23(12-14-27(25)35-28)26-13-11-21-10-9-20-6-3-15-33-30(20)31(21)34-26/h1-17,25,27H
InChIKeyVWWGUBPSPBYJPE-UHFFFAOYSA-N
XLogP7.53
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile?
The IUPAC name of 3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile (CID 142462540) is 3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile.
What is the SMILES notation for 3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile?
The canonical SMILES for 3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile is N#Cc1cccc(-c2cccc3c2C2C=C(c4ccc5ccc6cccnc6c5n4)C=CC2S3)c1.
What is the InChIKey of 3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile?
The InChIKey is VWWGUBPSPBYJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3S/c32-18-19-4-1-5-22(16-19)24-7-2-8-28-29(24)25-17-23(12-14-27(25)35-28)26-13-11-21-10-9-20-6-3-15-33-30(20)31(21)34-26/h1-17,25,27H.
What are the key properties of 3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile?
3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile has a molecular weight of 465.58 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(1,10-phenanthrolin-2-yl)-5a,9a-dihydrodibenzothiophen-1-yl]benzonitrile is sourced from PubChem (CID 142462540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).